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Simulation programs under test

Diagnostics

• Temperature: average and z-profile
• Density z-profile
• Number of filled cells

setup_simple_fluid

Define a periodic pure MPCD fluid.

setup_thermal_fluid

Define a pure MPCD fluid periodic in x and y and under a temperature gradient in z.

features, existing and to come

flow tolerant temperature computation

The temperature is computed cell-wise to eliminate the c.o.m. kinetic energy locally.

bounce-back walls for the solvent

Implemented in z only.

allow bounce back along two directions

This is useful to couple a gravity driven flow in z. It might be useless if gravity implented in y direction, though.

robust neighbour listing

Should work automatically given a cut-off radius.

thermal boundary conditions

Implemented via virtual wall particles.

gravity

Not implemented.

bulk thermostatting

Not implemented.

bulk rmpcd

Not implemented.

MD

Not implemented.

external field on colloid

Not implemented.

neighbor listing

encompassing cubes or spheres

add cell system with side rc + skin, visit 27-cube

spherical count = rho * 4/3 pi (rc+skin)^3 cubic count = rho * (3*(rc+skin))^3

cubic count / spherical count = 27 / (4/3 pi)

cell lists

References

Foundational

• MPCD and MPCDMD papers by Malevanets and Kapral
• RMPCD paper

Thermal gradient

Lusebrink and Ripoll, J. Chem. Phys. 136, 084106 (2012)

gravity